1-(cyclopropylmethyl)-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]pyrrole-2-carboxylic acid

C17H17N5O2 — CID 118740780

IUPAC1-(cyclopropylmethyl)-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]pyrrole-2-carboxylic acid
SMILESCn1nccc1-c1ncc(-c2cc(C(=O)O)n(CC3CC3)c2)cn1
InChIInChI=1S/C17H17N5O2/c1-21-14(4-5-20-21)16-18-7-13(8-19-16)12-6-15(17(23)24)22(10-12)9-11-2-3-11/h4-8,10-11H,2-3,9H2,1H3,(H,23,24)
InChIKeyLPOJXNDPTPGDTG-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.45
Rot. Bonds5

About 1-(cyclopropylmethyl)-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]pyrrole-2-carboxylic acid

1-(cyclopropylmethyl)-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]pyrrole-2-carboxylic acid (PubChem CID 118740780) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]pyrrole-2-carboxylic acid
PubChem CID118740780
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name1-(cyclopropylmethyl)-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]pyrrole-2-carboxylic acid
SMILESCn1nccc1-c1ncc(-c2cc(C(=O)O)n(CC3CC3)c2)cn1
InChIInChI=1S/C17H17N5O2/c1-21-14(4-5-20-21)16-18-7-13(8-19-16)12-6-15(17(23)24)22(10-12)9-11-2-3-11/h4-8,10-11H,2-3,9H2,1H3,(H,23,24)
InChIKeyLPOJXNDPTPGDTG-UHFFFAOYSA-N
XLogP2.45
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 4776201
1-[4-[(3,5-Dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrole-2-carboxylic acid
CID 9800025
4-Methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaene-11-carboxylic acid
CID 157037585
7-(1,5-dimethyl-1H-pyrazol-4-yl)pyrazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 4774543
7-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 4776266
3-Tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid
CID 162669354
US10273222, Example 15
CID 90407430
US10273222, Example 46
CID 90407832
1-methyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
CID 63772070
2-(2-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}pyrimidin-4-yl)isonicotinic acid
CID 70707220
2-(2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid
CID 70714026
1-(Cyclopropylmethyl)-4-(2-(Dimethylamino)Pyrimidin-5-Yl)-1H-Pyrrole-2-Carboxylic Acid
CID 118739707

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethyl)-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]pyrrole-2-carboxylic acid (CID 118740780) is 1-(cyclopropylmethyl)-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]pyrrole-2-carboxylic acid is Cn1nccc1-c1ncc(-c2cc(C(=O)O)n(CC3CC3)c2)cn1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]pyrrole-2-carboxylic acid?
The InChIKey is LPOJXNDPTPGDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-21-14(4-5-20-21)16-18-7-13(8-19-16)12-6-15(17(23)24)22(10-12)9-11-2-3-11/h4-8,10-11H,2-3,9H2,1H3,(H,23,24).
What are the key properties of 1-(cyclopropylmethyl)-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]pyrrole-2-carboxylic acid?
1-(cyclopropylmethyl)-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]pyrrole-2-carboxylic acid has a molecular weight of 323.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 118740780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).