5-chloro-N-(cyclopropylmethyl)-N-[1-[2-(4,5-dihydropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-4-carboxamide

C17H21ClN8O — CID 166817376

IUPAC5-chloro-N-(cyclopropylmethyl)-N-[1-[2-(4,5-dihydropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-4-carboxamide
SMILESCC(c1ncnn1C1=NCCC=N1)N(CC1CC1)C(=O)c1cnn(C)c1Cl
InChIInChI=1S/C17H21ClN8O/c1-11(15-21-10-23-26(15)17-19-6-3-7-20-17)25(9-12-4-5-12)16(27)13-8-22-24(2)14(13)18/h6,8,10-12H,3-5,7,9H2,1-2H3
InChIKeyIKNJYNMVPLUTLI-UHFFFAOYSA-N
MW388.86 g/mol
LogP1.96
Rot. Bonds5

About 5-chloro-N-(cyclopropylmethyl)-N-[1-[2-(4,5-dihydropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-4-carboxamide

5-chloro-N-(cyclopropylmethyl)-N-[1-[2-(4,5-dihydropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 166817376) has the molecular formula C17H21ClN8O and a molecular weight of 388.86 g/mol. Its IUPAC name is 5-chloro-N-(cyclopropylmethyl)-N-[1-[2-(4,5-dihydropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(cyclopropylmethyl)-N-[1-[2-(4,5-dihydropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-4-carboxamide
PubChem CID166817376
Molecular FormulaC17H21ClN8O
Molecular Weight388.86 g/mol
Exact Mass388.15
IUPAC Name5-chloro-N-(cyclopropylmethyl)-N-[1-[2-(4,5-dihydropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-4-carboxamide
SMILESCC(c1ncnn1C1=NCCC=N1)N(CC1CC1)C(=O)c1cnn(C)c1Cl
InChIInChI=1S/C17H21ClN8O/c1-11(15-21-10-23-26(15)17-19-6-3-7-20-17)25(9-12-4-5-12)16(27)13-8-22-24(2)14(13)18/h6,8,10-12H,3-5,7,9H2,1-2H3
InChIKeyIKNJYNMVPLUTLI-UHFFFAOYSA-N
XLogP1.96
TPSA93.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(cyclopropylmethyl)-N-[1-[2-(4,5-dihydropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-(cyclopropylmethyl)-N-[1-[2-(4,5-dihydropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-4-carboxamide (CID 166817376) is 5-chloro-N-(cyclopropylmethyl)-N-[1-[2-(4,5-dihydropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(cyclopropylmethyl)-N-[1-[2-(4,5-dihydropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-(cyclopropylmethyl)-N-[1-[2-(4,5-dihydropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-4-carboxamide is CC(c1ncnn1C1=NCCC=N1)N(CC1CC1)C(=O)c1cnn(C)c1Cl.
What is the InChIKey of 5-chloro-N-(cyclopropylmethyl)-N-[1-[2-(4,5-dihydropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is IKNJYNMVPLUTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN8O/c1-11(15-21-10-23-26(15)17-19-6-3-7-20-17)25(9-12-4-5-12)16(27)13-8-22-24(2)14(13)18/h6,8,10-12H,3-5,7,9H2,1-2H3.
What are the key properties of 5-chloro-N-(cyclopropylmethyl)-N-[1-[2-(4,5-dihydropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-4-carboxamide?
5-chloro-N-(cyclopropylmethyl)-N-[1-[2-(4,5-dihydropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 388.86 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(cyclopropylmethyl)-N-[1-[2-(4,5-dihydropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166817376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).