N-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C26H26ClN9O3 — CID 157354011

IUPACN-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESNCC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cccnc23)CC1.O=C(O)c1cnn2cccnc12
InChIInChI=1S/C19H21ClN6O.C7H5N3O2/c20-14-2-3-17(25-8-4-13(11-21)5-9-25)16(10-14)24-19(27)15-12-23-26-7-1-6-22-18(15)26;11-7(12)5-4-9-10-3-1-2-8-6(5)10/h1-3,6-7,10,12-13H,4-5,8-9,11,21H2,(H,24,27);1-4H,(H,11,12)
InChIKeyBHWDLEXPHJWCQV-UHFFFAOYSA-N
MW548.01 g/mol
LogP3.24
Rot. Bonds5

About N-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

N-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 157354011) has the molecular formula C26H26ClN9O3 and a molecular weight of 548.01 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID157354011
Molecular FormulaC26H26ClN9O3
Molecular Weight548.01 g/mol
Exact Mass547.18
IUPAC NameN-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESNCC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cccnc23)CC1.O=C(O)c1cnn2cccnc12
InChIInChI=1S/C19H21ClN6O.C7H5N3O2/c20-14-2-3-17(25-8-4-13(11-21)5-9-25)16(10-14)24-19(27)15-12-23-26-7-1-6-22-18(15)26;11-7(12)5-4-9-10-3-1-2-8-6(5)10/h1-3,6-7,10,12-13H,4-5,8-9,11,21H2,(H,24,27);1-4H,(H,11,12)
InChIKeyBHWDLEXPHJWCQV-UHFFFAOYSA-N
XLogP3.24
TPSA156.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.01
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of N-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 157354011) is N-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for N-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for N-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is NCC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cccnc23)CC1.O=C(O)c1cnn2cccnc12.
What is the InChIKey of N-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is BHWDLEXPHJWCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O.C7H5N3O2/c20-14-2-3-17(25-8-4-13(11-21)5-9-25)16(10-14)24-19(27)15-12-23-26-7-1-6-22-18(15)26;11-7(12)5-4-9-10-3-1-2-8-6(5)10/h1-3,6-7,10,12-13H,4-5,8-9,11,21H2,(H,24,27);1-4H,(H,11,12).
What are the key properties of N-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
N-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 548.01 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 157354011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).