3-[2-(5-chloro-7-cyclopropyl-1-methylbenzotriazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C26H29ClN8O3 — CID 168927575

IUPAC3-[2-(5-chloro-7-cyclopropyl-1-methylbenzotriazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3c(Cl)cc(C4CC4)c4c3nnn4C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C26H29ClN8O3/c1-5-21(36)34-12-15(10-16(34)13-38-4)35-26(29-2)22(25(28)37)20(31-35)9-8-17-19(27)11-18(14-6-7-14)24-23(17)30-32-33(24)3/h5,11,14-16,29H,1,6-7,10,12-13H2,2-4H3,(H2,28,37)/t15-,16+/m0/s1
InChIKeyCXMVZFAHRVSEFO-JKSUJKDBSA-N
MW537.02 g/mol
LogP2.21
Rot. Bonds7

About 3-[2-(5-chloro-7-cyclopropyl-1-methylbenzotriazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-(5-chloro-7-cyclopropyl-1-methylbenzotriazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 168927575) has the molecular formula C26H29ClN8O3 and a molecular weight of 537.02 g/mol. Its IUPAC name is 3-[2-(5-chloro-7-cyclopropyl-1-methylbenzotriazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(5-chloro-7-cyclopropyl-1-methylbenzotriazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID168927575
Molecular FormulaC26H29ClN8O3
Molecular Weight537.02 g/mol
Exact Mass536.21
IUPAC Name3-[2-(5-chloro-7-cyclopropyl-1-methylbenzotriazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3c(Cl)cc(C4CC4)c4c3nnn4C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C26H29ClN8O3/c1-5-21(36)34-12-15(10-16(34)13-38-4)35-26(29-2)22(25(28)37)20(31-35)9-8-17-19(27)11-18(14-6-7-14)24-23(17)30-32-33(24)3/h5,11,14-16,29H,1,6-7,10,12-13H2,2-4H3,(H2,28,37)/t15-,16+/m0/s1
InChIKeyCXMVZFAHRVSEFO-JKSUJKDBSA-N
XLogP2.21
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-7-cyclopropyl-1-methylbenzotriazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(5-chloro-7-cyclopropyl-1-methylbenzotriazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 168927575) is 3-[2-(5-chloro-7-cyclopropyl-1-methylbenzotriazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(5-chloro-7-cyclopropyl-1-methylbenzotriazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(5-chloro-7-cyclopropyl-1-methylbenzotriazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3c(Cl)cc(C4CC4)c4c3nnn4C)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of 3-[2-(5-chloro-7-cyclopropyl-1-methylbenzotriazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is CXMVZFAHRVSEFO-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H29ClN8O3/c1-5-21(36)34-12-15(10-16(34)13-38-4)35-26(29-2)22(25(28)37)20(31-35)9-8-17-19(27)11-18(14-6-7-14)24-23(17)30-32-33(24)3/h5,11,14-16,29H,1,6-7,10,12-13H2,2-4H3,(H2,28,37)/t15-,16+/m0/s1.
What are the key properties of 3-[2-(5-chloro-7-cyclopropyl-1-methylbenzotriazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-(5-chloro-7-cyclopropyl-1-methylbenzotriazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 537.02 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-7-cyclopropyl-1-methylbenzotriazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 168927575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).