[(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C18H22N6O2 — CID 176874992

IUPAC[(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILES[C-]#[N+]c1ccc(Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)cn1
InChIInChI=1S/C18H22N6O2/c1-11(2)21-18(25)26-14-6-4-12(8-14)15-9-17(24-23-15)22-13-5-7-16(19-3)20-10-13/h5,7,9-12,14H,4,6,8H2,1-2H3,(H,21,25)(H2,22,23,24)/t12-,14+/m0/s1
InChIKeyUIJAADHGKQNFHC-GXTWGEPZSA-N
MW354.41 g/mol
LogP3.87
Rot. Bonds5

About [(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 176874992) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID176874992
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name[(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILES[C-]#[N+]c1ccc(Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)cn1
InChIInChI=1S/C18H22N6O2/c1-11(2)21-18(25)26-14-6-4-12(8-14)15-9-17(24-23-15)22-13-5-7-16(19-3)20-10-13/h5,7,9-12,14H,4,6,8H2,1-2H3,(H,21,25)(H2,22,23,24)/t12-,14+/m0/s1
InChIKeyUIJAADHGKQNFHC-GXTWGEPZSA-N
XLogP3.87
TPSA96.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874944
[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176714690
[3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874997
[(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623800
[(1R,3S)-3-[3-[4-[(methylsulfonimidoyl)methyl]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076338
[(1S,3R)-3-[3-[(5-dimethylphosphoryl-2-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076434
[4-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate
CID 170623336
[(1S,3R)-3-[3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076412
[3-[3-[(1-methylpyrazolo[5,4-c]pyridin-7-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 167293665
[(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176714713
[(1R,3S)-3-[3-[(2,2-dioxo-1,3-dihydrothieno[3,4-c]pyridin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623720
[(1R,3S)-3-[3-([1,3]thiazolo[5,4-c]pyridin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 171719079

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 176874992) is [(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is [C-]#[N+]c1ccc(Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)cn1.
What is the InChIKey of [(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is UIJAADHGKQNFHC-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-11(2)21-18(25)26-14-6-4-12(8-14)15-9-17(24-23-15)22-13-5-7-16(19-3)20-10-13/h5,7,9-12,14H,4,6,8H2,1-2H3,(H,21,25)(H2,22,23,24)/t12-,14+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 354.41 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 176874992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).