1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

C18H17Cl2N5O3 — CID 19470831

IUPAC1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1cc(NC(=O)CCn2ccc(C(=O)O)n2)nn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H17Cl2N5O3/c1-11-9-16(23-25(11)10-12-13(19)3-2-4-14(12)20)21-17(26)6-8-24-7-5-15(22-24)18(27)28/h2-5,7,9H,6,8,10H2,1H3,(H,27,28)(H,21,23,26)
InChIKeyCKGIXVFSFZFERG-UHFFFAOYSA-N
MW422.27 g/mol
LogP3.47
Rot. Bonds7

About 1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470831) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470831
Molecular FormulaC18H17Cl2N5O3
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Name1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1cc(NC(=O)CCn2ccc(C(=O)O)n2)nn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H17Cl2N5O3/c1-11-9-16(23-25(11)10-12-13(19)3-2-4-14(12)20)21-17(26)6-8-24-7-5-15(22-24)18(27)28/h2-5,7,9H,6,8,10H2,1H3,(H,27,28)(H,21,23,26)
InChIKeyCKGIXVFSFZFERG-UHFFFAOYSA-N
XLogP3.47
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19493982
3-(4-chloropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19339532
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19339660
2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19501943
1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470648
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide
CID 19335401
1-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470701
1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502775
1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470518
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dimethylbenzamide
CID 19339600
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
CID 19405441
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]cyclopropanecarboxamide
CID 19335415

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470831) is 1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is Cc1cc(NC(=O)CCn2ccc(C(=O)O)n2)nn1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is CKGIXVFSFZFERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c1-11-9-16(23-25(11)10-12-13(19)3-2-4-14(12)20)21-17(26)6-8-24-7-5-15(22-24)18(27)28/h2-5,7,9H,6,8,10H2,1H3,(H,27,28)(H,21,23,26).
What are the key properties of 1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 422.27 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).