but-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate

C22H29F3N6O2 — CID 168894859

IUPACbut-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
SMILESC#CCC.C/C=C(C#N)\N=C\CNc1cc(C2CCC(OC(=O)NCCC(F)(F)F)C2)[nH]n1
InChIInChI=1S/C18H23F3N6O2.C4H6/c1-2-13(11-22)23-7-8-24-16-10-15(26-27-16)12-3-4-14(9-12)29-17(28)25-6-5-18(19,20)21;1-3-4-2/h2,7,10,12,14H,3-6,8-9H2,1H3,(H,25,28)(H2,24,26,27);1H,4H2,2H3/b13-2-,23-7+;
InChIKeyBDBXWFHIGRZMRC-FMUZTRRXSA-N
MW466.51 g/mol
LogP4.66
Rot. Bonds8

About but-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate

but-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate (PubChem CID 168894859) has the molecular formula C22H29F3N6O2 and a molecular weight of 466.51 g/mol. Its IUPAC name is but-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate.

Molecular Properties

Compound Namebut-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
PubChem CID168894859
Molecular FormulaC22H29F3N6O2
Molecular Weight466.51 g/mol
Exact Mass466.23
IUPAC Namebut-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
SMILESC#CCC.C/C=C(C#N)\N=C\CNc1cc(C2CCC(OC(=O)NCCC(F)(F)F)C2)[nH]n1
InChIInChI=1S/C18H23F3N6O2.C4H6/c1-2-13(11-22)23-7-8-24-16-10-15(26-27-16)12-3-4-14(9-12)29-17(28)25-6-5-18(19,20)21;1-3-4-2/h2,7,10,12,14H,3-6,8-9H2,1H3,(H,25,28)(H2,24,26,27);1H,4H2,2H3/b13-2-,23-7+;
InChIKeyBDBXWFHIGRZMRC-FMUZTRRXSA-N
XLogP4.66
TPSA115.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
CID 154616768
[1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid
CID 155025418
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate
CID 155040852
[(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 155041056
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
CID 156396691
[(1R,3S)-3-[3-[(1-methyl-6-oxopyridazin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
CID 168200159
[3-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-fluoropropan-2-yl)carbamate
CID 168200226
[(1R,3S)-3-[3-[(1-methyl-6-oxopyridazin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
CID 168200236
[(1R,3S)-3-[3-(1,2-dihydropyridazin-3-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 168200327
[3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-(2,2,2-trifluoroethyl)cyclopropyl]carbamate
CID 168894884
(Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile
CID 168894899
[3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
CID 168894910

Frequently Asked Questions

What is the IUPAC name of but-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
The IUPAC name of but-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate (CID 168894859) is but-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate.
What is the SMILES notation for but-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
The canonical SMILES for but-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate is C#CCC.C/C=C(C#N)\N=C\CNc1cc(C2CCC(OC(=O)NCCC(F)(F)F)C2)[nH]n1.
What is the InChIKey of but-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
The InChIKey is BDBXWFHIGRZMRC-FMUZTRRXSA-N. The full InChI is InChI=1S/C18H23F3N6O2.C4H6/c1-2-13(11-22)23-7-8-24-16-10-15(26-27-16)12-3-4-14(9-12)29-17(28)25-6-5-18(19,20)21;1-3-4-2/h2,7,10,12,14H,3-6,8-9H2,1H3,(H,25,28)(H2,24,26,27);1H,4H2,2H3/b13-2-,23-7+;.
What are the key properties of but-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
but-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate has a molecular weight of 466.51 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate is sourced from PubChem (CID 168894859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).