[1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate

C20H19N7O3 — CID 4679697

IUPAC[1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate
SMILESCC(OC(=O)Nc1ccccc1)C(=O)Nc1cnn(Cn2nnc3ccccc32)c1
InChIInChI=1S/C20H19N7O3/c1-14(30-20(29)23-15-7-3-2-4-8-15)19(28)22-16-11-21-26(12-16)13-27-18-10-6-5-9-17(18)24-25-27/h2-12,14H,13H2,1H3,(H,22,28)(H,23,29)
InChIKeySHDWTPPPINUJSV-UHFFFAOYSA-N
MW405.42 g/mol
LogP2.71
Rot. Bonds6

About [1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate

[1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate (PubChem CID 4679697) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is [1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate
PubChem CID4679697
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC Name[1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate
SMILESCC(OC(=O)Nc1ccccc1)C(=O)Nc1cnn(Cn2nnc3ccccc32)c1
InChIInChI=1S/C20H19N7O3/c1-14(30-20(29)23-15-7-3-2-4-8-15)19(28)22-16-11-21-26(12-16)13-27-18-10-6-5-9-17(18)24-25-27/h2-12,14H,13H2,1H3,(H,22,28)(H,23,29)
InChIKeySHDWTPPPINUJSV-UHFFFAOYSA-N
XLogP2.71
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(benzotriazol-1-yl)acetate
CID 55374014
methyl (1S,6R)-6-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 74224833
[1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate
CID 3845813
N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide
CID 3858105
N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 3762112
N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
CID 3765272
1-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(2-bromophenyl)thiourea
CID 3834937
(2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 74225499
(2S)-2-(benzotriazol-1-yloxy)-N-(3-chlorophenyl)propanamide
CID 7668539
(2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide
CID 41096096
(1-anilino-1-oxopropan-2-yl) 1-methylpyrazole-4-carboxylate
CID 86909566
[1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate
CID 166386432

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate?
The IUPAC name of [1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate (CID 4679697) is [1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate.
What is the SMILES notation for [1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate?
The canonical SMILES for [1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate is CC(OC(=O)Nc1ccccc1)C(=O)Nc1cnn(Cn2nnc3ccccc32)c1.
What is the InChIKey of [1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate?
The InChIKey is SHDWTPPPINUJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-14(30-20(29)23-15-7-3-2-4-8-15)19(28)22-16-11-21-26(12-16)13-27-18-10-6-5-9-17(18)24-25-27/h2-12,14H,13H2,1H3,(H,22,28)(H,23,29).
What are the key properties of [1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate?
[1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate has a molecular weight of 405.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate is sourced from PubChem (CID 4679697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).