1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide

C27H25N5O4 — CID 42397350

IUPAC1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide
SMILESCOc1cccc(CN(C)C(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2C2CC2)c1
InChIInChI=1S/C27H25N5O4/c1-31(15-17-4-3-5-20(12-17)34-2)26(33)21-14-29-32(25(21)18-6-7-18)27-28-11-10-22(30-27)19-8-9-23-24(13-19)36-16-35-23/h3-5,8-14,18H,6-7,15-16H2,1-2H3
InChIKeyWVONHKLPBAWMQQ-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.22
Rot. Bonds7

About 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide

1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide (PubChem CID 42397350) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide
PubChem CID42397350
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide
SMILESCOc1cccc(CN(C)C(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2C2CC2)c1
InChIInChI=1S/C27H25N5O4/c1-31(15-17-4-3-5-20(12-17)34-2)26(33)21-14-29-32(25(21)18-6-7-18)27-28-11-10-22(30-27)19-8-9-23-24(13-19)36-16-35-23/h3-5,8-14,18H,6-7,15-16H2,1-2H3
InChIKeyWVONHKLPBAWMQQ-UHFFFAOYSA-N
XLogP4.22
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 42430014
1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 118760201
1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide
CID 26360751
5-cyclopropyl-N-(2-methoxyethyl)-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
CID 26350870
5-cyclopropyl-N-(2-hydroxyethyl)-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-propan-2-ylpyrazole-4-carboxamide
CID 42472961
5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 42171058
5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyrazole-4-carboxamide
CID 42430643
5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-methyl-N-[(1S)-1-(1,2-oxazol-3-yl)ethyl]pyrazole-4-carboxamide
CID 26358958
5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-methyl-N-(quinolin-5-ylmethyl)pyrazole-4-carboxamide
CID 42375927
[1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 29182596
5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrazole-4-carboxamide
CID 42399027
5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrazole-4-carboxamide
CID 42423261

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide (CID 42397350) is 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide is COc1cccc(CN(C)C(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2C2CC2)c1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide?
The InChIKey is WVONHKLPBAWMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-31(15-17-4-3-5-20(12-17)34-2)26(33)21-14-29-32(25(21)18-6-7-18)27-28-11-10-22(30-27)19-8-9-23-24(13-19)36-16-35-23/h3-5,8-14,18H,6-7,15-16H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide?
1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide has a molecular weight of 483.53 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 42397350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).