1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

C21H19N5O3 — CID 19470628

IUPAC1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESO=C(CCn1ccc(C(=O)O)n1)Nc1cnn(Cc2cccc3ccccc23)c1
InChIInChI=1S/C21H19N5O3/c27-20(9-11-25-10-8-19(24-25)21(28)29)23-17-12-22-26(14-17)13-16-6-3-5-15-4-1-2-7-18(15)16/h1-8,10,12,14H,9,11,13H2,(H,23,27)(H,28,29)
InChIKeyJQXWHBZJTBMABO-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.01
Rot. Bonds7

About 1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470628) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470628
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESO=C(CCn1ccc(C(=O)O)n1)Nc1cnn(Cc2cccc3ccccc23)c1
InChIInChI=1S/C21H19N5O3/c27-20(9-11-25-10-8-19(24-25)21(28)29)23-17-12-22-26(14-17)13-16-6-3-5-15-4-1-2-7-18(15)16/h1-8,10,12,14H,9,11,13H2,(H,23,27)(H,28,29)
InChIKeyJQXWHBZJTBMABO-UHFFFAOYSA-N
XLogP3.01
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506538
3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide
CID 19562021
1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502079
1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470809
4-(1H-indol-3-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]butanamide
CID 19397829
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide
CID 19550222
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide
CID 19563576
1-[(4-fluorophenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19584734
2-bromo-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide
CID 19397858
3-[3-[(1-benzylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506527
1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470734
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19272041

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470628) is 1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is O=C(CCn1ccc(C(=O)O)n1)Nc1cnn(Cc2cccc3ccccc23)c1.
What is the InChIKey of 1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is JQXWHBZJTBMABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c27-20(9-11-25-10-8-19(24-25)21(28)29)23-17-12-22-26(14-17)13-16-6-3-5-15-4-1-2-7-18(15)16/h1-8,10,12,14H,9,11,13H2,(H,23,27)(H,28,29).
What are the key properties of 1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 389.42 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).