3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide

C36H52N12O4 — CID 159202372

IUPAC3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide
SMILES[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCC)CC1
InChIInChI=1S/2C18H26N6O2/c2*1-3-21-13-6-8-18(9-7-13,11-20-2)24-10-14(15(19)25)16(23-24)22-17(26)12-4-5-12/h2*10,12-13,21H,3-9,11H2,1H3,(H2,19,25)(H,22,23,26)
InChIKeyKPLJYDWUKGSOJH-UHFFFAOYSA-N
MW716.89 g/mol
LogP2.99
Rot. Bonds14

About 3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide

3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 159202372) has the molecular formula C36H52N12O4 and a molecular weight of 716.89 g/mol. Its IUPAC name is 3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide
PubChem CID159202372
Molecular FormulaC36H52N12O4
Molecular Weight716.89 g/mol
Exact Mass716.42
IUPAC Name3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide
SMILES[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCC)CC1
InChIInChI=1S/2C18H26N6O2/c2*1-3-21-13-6-8-18(9-7-13,11-20-2)24-10-14(15(19)25)16(23-24)22-17(26)12-4-5-12/h2*10,12-13,21H,3-9,11H2,1H3,(H2,19,25)(H,22,23,26)
InChIKeyKPLJYDWUKGSOJH-UHFFFAOYSA-N
XLogP2.99
TPSA212.80 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.89
LogP ≤ 52.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[1-(Cyanomethyl)-4-[(4,4-difluorocyclohexyl)amino] cyclohexyl]-3-(cyclopropanecarbonylamino) pyrazole-4-carboxamide
CID 132100751
US11731943, Example 100
CID 132088039
3-(Cyclopropanecarbonylamino)-1-[4-(3-fluoroazetidin-1-yl)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide
CID 141642938
3-(Cyclopropanecarbonylamino)-1-[4-[(3,3-difluorocyclobutyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide
CID 141642960
3-(Cyclopropanecarbonylamino)-1-[4-[(4,4-difluorocyclohexyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide
CID 141642975
1-[1-(Cyanomethyl)-4-(1,7-difluoroheptan-4-ylamino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 156487291
CID 160192477
CID 160192477
3-(Cyclopropanecarbonylamino)-1-[1-(methylaminomethyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]pyrazole-4-carboxamide
CID 166883291
3-(Cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 141642845
3-(Cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide
CID 141642916
tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate
CID 141642942
3-(Cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(oxan-4-ylamino)cyclohexyl]pyrazole-4-carboxamide
CID 141643089

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide (CID 159202372) is 3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCC)CC1.
What is the InChIKey of 3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is KPLJYDWUKGSOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H26N6O2/c2*1-3-21-13-6-8-18(9-7-13,11-20-2)24-10-14(15(19)25)16(23-24)22-17(26)12-4-5-12/h2*10,12-13,21H,3-9,11H2,1H3,(H2,19,25)(H,22,23,26).
What are the key properties of 3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide?
3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 716.89 g/mol, XLogP of 2.99, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 159202372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).