[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

C24H31F3N6O2 — CID 168894884

IUPAC[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
SMILESC/C=C(C#N)\N=C\C(Nc1cc(C2CCC(OC(=O)NC3(CC(F)(F)F)CC3)C2)[nH]n1)=C(\C)CC
InChIInChI=1S/C24H31F3N6O2/c1-4-15(3)20(13-29-17(5-2)12-28)30-21-11-19(32-33-21)16-6-7-18(10-16)35-22(34)31-23(8-9-23)14-24(25,26)27/h5,11,13,16,18H,4,6-10,14H2,1-3H3,(H,31,34)(H2,30,32,33)/b17-5-,20-15+,29-13+
InChIKeyZAIDEZMYRAERPH-RQNCTMAMSA-N
MW492.55 g/mol
LogP5.85
Rot. Bonds9

About [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

[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 (PubChem CID 168894884) has the molecular formula C24H31F3N6O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID168894884
Molecular FormulaC24H31F3N6O2
Molecular Weight492.55 g/mol
Exact Mass492.25
IUPAC Name[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
SMILESC/C=C(C#N)\N=C\C(Nc1cc(C2CCC(OC(=O)NC3(CC(F)(F)F)CC3)C2)[nH]n1)=C(\C)CC
InChIInChI=1S/C24H31F3N6O2/c1-4-15(3)20(13-29-17(5-2)12-28)30-21-11-19(32-33-21)16-6-7-18(10-16)35-22(34)31-23(8-9-23)14-24(25,26)27/h5,11,13,16,18H,4,6-10,14H2,1-3H3,(H,31,34)(H2,30,32,33)/b17-5-,20-15+,29-13+
InChIKeyZAIDEZMYRAERPH-RQNCTMAMSA-N
XLogP5.85
TPSA115.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.85
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'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C/C=C(C#N)\N=C\C(Nc1cc(C2CCC(OC(=O)NC3(CC(F)(F)F)CC3)C2)[nH]n1)=C(\C)CC.
What is the InChIKey of [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?
The InChIKey is ZAIDEZMYRAERPH-RQNCTMAMSA-N. The full InChI is InChI=1S/C24H31F3N6O2/c1-4-15(3)20(13-29-17(5-2)12-28)30-21-11-19(32-33-21)16-6-7-18(10-16)35-22(34)31-23(8-9-23)14-24(25,26)27/h5,11,13,16,18H,4,6-10,14H2,1-3H3,(H,31,34)(H2,30,32,33)/b17-5-,20-15+,29-13+.
What are the key properties of [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?
[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 has a molecular weight of 492.55 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 168894884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).