[1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid

C19H23N9O3 — CID 70902245

IUPAC[1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid
SMILESCc1cc(Nc2nc(N3CCN(C(=O)C4(NC(=O)O)CC4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C19H23N9O3/c1-12-11-14(24-23-12)20-15-13-3-2-6-28(13)25-17(21-15)27-9-7-26(8-10-27)16(29)19(4-5-19)22-18(30)31/h2-3,6,11,22H,4-5,7-10H2,1H3,(H,30,31)(H2,20,21,23,24,25)
InChIKeyDQMMHIDOJTVMQP-UHFFFAOYSA-N
MW425.45 g/mol
LogP0.95
Rot. Bonds5

About [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid

[1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid (PubChem CID 70902245) has the molecular formula C19H23N9O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid
PubChem CID70902245
Molecular FormulaC19H23N9O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name[1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid
SMILESCc1cc(Nc2nc(N3CCN(C(=O)C4(NC(=O)O)CC4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C19H23N9O3/c1-12-11-14(24-23-12)20-15-13-3-2-6-28(13)25-17(21-15)27-9-7-26(8-10-27)16(29)19(4-5-19)22-18(30)31/h2-3,6,11,22H,4-5,7-10H2,1H3,(H,30,31)(H2,20,21,23,24,25)
InChIKeyDQMMHIDOJTVMQP-UHFFFAOYSA-N
XLogP0.95
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid?
The IUPAC name of [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid (CID 70902245) is [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid.
What is the SMILES notation for [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid?
The canonical SMILES for [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid is Cc1cc(Nc2nc(N3CCN(C(=O)C4(NC(=O)O)CC4)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid?
The InChIKey is DQMMHIDOJTVMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9O3/c1-12-11-14(24-23-12)20-15-13-3-2-6-28(13)25-17(21-15)27-9-7-26(8-10-27)16(29)19(4-5-19)22-18(30)31/h2-3,6,11,22H,4-5,7-10H2,1H3,(H,30,31)(H2,20,21,23,24,25).
What are the key properties of [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid?
[1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid has a molecular weight of 425.45 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]cyclopropyl]carbamic acid is sourced from PubChem (CID 70902245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).